MMsINC Database Search


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MMsINC code: MMs02000874

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(CC(=O)N1CCc2c1cccc2)c1c2c(ccc1)C(=O)N(CC2)Cc1ccccc1

InChI:

InChI=1/C26H24N2O3/c29-25(28-16-13-20-9-4-5-11-23(20)28)18-31-24-12-6-10-22-21(24)14-15-27(26(22)30)17-19-7-2-1-3-8-19/h1-12H,13-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.909 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -5.50148	SlogP: 4.11954	Reactive groups: 0

Topological Properties
Globularity: 0.0392426	Sterimol/B1: 2.34634	Sterimol/B2: 4.44422	Sterimol/B3: 5.61554
Sterimol/B4: 5.64824	Sterimol/L: 20.0666

Surface and Volume Properties
Accessible surface: 690.505	Positive charged surface: 428.946	Negative charged surface: 261.559	Volume: 403.625
Hydrophobic surface: 618.564	Hydrophilic surface: 71.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.